Information card for entry 1567823

Structure parameters

• Formula: C25 H27 Br4 N7 Pd2
• Calculated formula: C25 H27 Br4 N7 Pd2
• SMILES: Br[Pd](Br)(c1cn(CC)n[n+]1c1ccc(cc1)N1C(N(C=C1)CC)=[Pd](Br)(Br)[n]1ccccc1)[n]1ccccc1
• Title of publication: Towards New Coordination Modes of 1,2,3-Triazolylidene: Controlled by the Nature of 1st Metalation in a Heteroditopic Bis-NHC Ligand
• Authors of publication: Rit, Arnab; Illam, Praseetha Mathoor; Tiwari, Chandra Shekhar
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.8366 ± 0.0003 Å
• b: 12.6469 ± 0.0003 Å
• c: 17.6415 ± 0.0004 Å
• α: 90°
• β: 103.832 ± 0.0009°
• γ: 90°
• Cell volume: 2997.56 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No